(4-amino-3,3-dimethylpiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride

C20H34Cl2N4O — CID 120816373

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride
SMILESCN1CCN(Cc2cccc(C(=O)N3CCC(N)C(C)(C)C3)c2)CC1.Cl.Cl
InChIInChI=1S/C20H32N4O.2ClH/c1-20(2)15-24(8-7-18(20)21)19(25)17-6-4-5-16(13-17)14-23-11-9-22(3)10-12-23;;/h4-6,13,18H,7-12,14-15,21H2,1-3H3;2*1H
InChIKeyMIRYLGZNHKOLGS-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.48
Rot. Bonds3

About (4-amino-3,3-dimethylpiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride

(4-amino-3,3-dimethylpiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride (PubChem CID 120816373) has the molecular formula C20H34Cl2N4O and a molecular weight of 417.43 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride
PubChem CID120816373
Molecular FormulaC20H34Cl2N4O
Molecular Weight417.43 g/mol
Exact Mass416.21
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride
SMILESCN1CCN(Cc2cccc(C(=O)N3CCC(N)C(C)(C)C3)c2)CC1.Cl.Cl
InChIInChI=1S/C20H32N4O.2ClH/c1-20(2)15-24(8-7-18(20)21)19(25)17-6-4-5-16(13-17)14-23-11-9-22(3)10-12-23;;/h4-6,13,18H,7-12,14-15,21H2,1-3H3;2*1H
InChIKeyMIRYLGZNHKOLGS-UHFFFAOYSA-N
XLogP2.48
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-amino-3,3-dimethylpiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride with MolForge

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 120819698
[4-(aminomethyl)piperidin-1-yl]-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119423563
(4-amino-3,3-dimethylpiperidin-1-yl)-(3-iodophenyl)methanone;hydrochloride
CID 120819588
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 10828160
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperazin-1-ylmethanone;dihydrochloride
CID 119402312
(3-hydroxypiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 111536594
3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-N,N-dimethylbenzamide;hydrochloride
CID 120776525
(4-aminopiperidin-1-yl)-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119376092
3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-N-methylbenzamide
CID 120776448
N-(4-aminocyclohexyl)-3-[(4-methylpiperazin-1-yl)methyl]benzamide;dihydrochloride
CID 119477158
1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119416822

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride (CID 120816373) is (4-amino-3,3-dimethylpiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride is CN1CCN(Cc2cccc(C(=O)N3CCC(N)C(C)(C)C3)c2)CC1.Cl.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride?
The InChIKey is MIRYLGZNHKOLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.2ClH/c1-20(2)15-24(8-7-18(20)21)19(25)17-6-4-5-16(13-17)14-23-11-9-22(3)10-12-23;;/h4-6,13,18H,7-12,14-15,21H2,1-3H3;2*1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride has a molecular weight of 417.43 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride is sourced from PubChem (CID 120816373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).